Publications

2025

1. 

   FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms

   Vahe Gharakhanyan^*, Yi Yang^*, Luis Barroso-Luque, Muhammed Shuaibi, Daniel S. Levine, and 19 more authors

   arXiv preprint arXiv:2508.02641, 2025

   arXiv Bib HTML PDF Code

   @article{gharakhanyan2025fastcsp,
     title = {FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms},
     author = {Gharakhanyan, Vahe and Yang, Yi and Barroso-Luque, Luis and Shuaibi, Muhammed and Levine, Daniel S. and Michel, Kyle and Bernat, Viachaslau and Dzamba, Misko and Fu, Xiang and Gao, Meng and Liu, Xingyu and Noori, Keian and Purvis, Lafe J. and Rao, Tingling and Wood, Brandon M. and Rizvi, Ammar and Uyttendaele, Matt and Ouderkirk, Andrew J. and Daraio, Chiara and Zitnick, C. Lawrence and Boromand, Arman and Marom, Noa and Ulissi, Zachary W. and Sriram, Anuroop},
     journal = {arXiv preprint arXiv:2508.02641},
     year = {2025},
   }

2. 

   Open Molecular Crystals 2025 (OMC25) Dataset and Models

   Vahe Gharakhanyan, Luis Barroso-Luque, Yi Yang, Muhammed Shuaibi, Kyle Michel, and 14 more authors

   Scientific Data, 2025

   DOI Bib HTML PDF Code

   @article{omc25,
     author = {Gharakhanyan, Vahe and Barroso-Luque, Luis and Yang, Yi and Shuaibi, Muhammed and Michel, Kyle and Levine, Daniel S and Dzamba, Misko and Fu, Xiang and Gao, Meng and Liu, Xingyu and Ni, Haoran and Noori, Keian and Wood, Brandon M and Uyttendaele, Matt and Boromand, Arman and Zitnick, C Lawrence and Marom, Noa and Ulissi, Zachary W and Sriram, Anuroop},
     title = {Open {Molecular} {Crystals} 2025 ({OMC25}) {Dataset} and {Models}},
     year = {2025},
     journal = {Scientific Data},
     doi = {10.1038/s41597-026-06628-2},
   }

3. 

   Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press

   Yi Yang, Rithwik Tom, Jose AGL Wui, Jonathan E Moussa, and Noa Marom

   Journal of Chemical Theory and Computation, 2025

   DOI Bib PDF Code

   @article{genarrisv3,
     author = {Yang, Yi and Tom, Rithwik and Wui, Jose AGL and Moussa, Jonathan E and Marom, Noa},
     title = {Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press},
     year = {2025},
     journal = {Journal of Chemical Theory and Computation},
     doi = {10.1021/acs.jctc.5c01080},
   }

4. 

   Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials

   Kamal Singh Nayal, Dana O’Connor, Roman Zubatyuk, Dylan M Anstine, Yi Yang, and 5 more authors

   Crystal Growth & Design, 2025

   DOI Bib PDF

   @article{nayal_efficient_2025,
     title = {Efficient Molecular Crystal Structure Prediction and Stability Assessment with {AIMNet2} Neural Network Potentials},
     author = {Nayal, Kamal Singh and O'Connor, Dana and Zubatyuk, Roman and Anstine, Dylan M and Yang, Yi and Tom, Rithwik and Deng, Wenda and Tang, Kehan and Marom, Noa and Isayev, Olexandr},
     journal = {Crystal Growth & Design},
     year = {2025},
     doi = {10.1021/acs.cgd.5c01001}
   }

2024

1. 

   The seventh blind test of crystal structure prediction: structure ranking methods

   Lily M. Hunnisett, Nicholas Francia, Jonas Nyman, Nathan S. Abraham, Srinivasulu Aitipamula, and 142 more authors

   Acta Cryst. B, 2024

   DOI Bib PDF

   @article{hunnisett2024seventh,
     title = {The seventh blind test of crystal structure prediction: structure ranking methods},
     author = {Hunnisett, Lily M. and Francia, Nicholas and Nyman, Jonas and Abraham, Nathan S. and Aitipamula, Srinivasulu and Alkhidir, Tamador and Almehairbi, Mubarak and Anelli, Andrea and Anstine, Dylan M. and Anthony, John E. and Arnold, Joseph E. and Bahrami, Faezeh and Bellucci, Michael A. and Beran, Gregory J. O. and Bhardwaj, Rajni M. and Bianco, Raffaello and Bis, Joanna A. and Boese, A. Daniel and Bramley, James and Braun, Doris E. and Butler, Patrick W. V. and Cadden, Joseph and Carino, Stephen and {\v{C}}ervinka, Ctirad and Chan, Eric J. and Chang, Chao and Clarke, Sarah M. and Coles, Simon J. and Cook, Cameron J. and Cooper, Richard I. and Darden, Tom and Day, Graeme M. and Deng, Wenda and Dietrich, Hanno and DiPasquale, Antonio and Dhokale, Bhausaheb and van Eijck, Bouke P. and Elsegood, Mark R. J. and Firaha, Dzmitry and Fu, Wenbo and Fukuzawa, Kaori and Galanakis, Nikolaos and Goto, Hitoshi and Greenwell, Chandler and Guo, Rui and Harter, J{\"{u}}rgen and Helfferich, Julian and Hoja, Johannes and Hone, John and Hong, Richard and Hu{\v{s}}{\'{a}}k, Michal and Ikabata, Yasuhiro and Isayev, Olexandr and Ishaque, Ommair and Jain, Varsha and Jin, Yingdi and Jing, Aling and Johnson, Erin R. and Jones, Ian and Jose, K. V. Jovan and Kabova, Elena A. and Keates, Adam and Kelly, Paul F. and Klime{\v{s}}, Ji{\v{r}}{\'\i} and Kostkov{\'{a}}, Veronika and Li, He and Lin, Xiaolu and List, Alexander and Liu, Congcong and Liu, Yifei Michelle and Liu, Zenghui and Lon{\v{c}}ari{\'{c}}, Ivor and Lubach, Joseph W. and Lud{\'\i}k, Jan and Marom, Noa and Matsui, Hiroyuki and Mattei, Alessandra and Mayo, R. Alex and Melkumov, John W. and Mladineo, Bruno and Mohamed, Sharmarke and Momenzadeh Abardeh, Zahrasadat and Muddana, Hari S. and Nakayama, Naofumi and Nayal, Kamal Singh and Neumann, Marcus A. and Nikhar, Rahul and Obata, Shigeaki and O'Connor, Dana and Oganov, Artem R. and Okuwaki, Koji and Otero-de-la-Roza, Alberto and Parkin, Sean and Parunov, Antonio and Podeszwa, Rafa{\l} and Price, Alastair J. A. and Price, Louise S. and Price, Sarah L. and Probert, Michael R. and Pulido, Angeles and Ramteke, Gunjan Rajendra and Rehman, Atta Ur and Reutzel-Edens, Susan M. and Rogal, Jutta and Ross, Marta J. and Rumson, Adrian F. and Sadiq, Ghazala and Saeed, Zeinab M. and Salimi, Alireza and Sasikumar, Kiran and Sekharan, Sivakumar and Shankland, Kenneth and Shi, Baimei and Shi, Xuekun and Shinohara, Kotaro and Skillman, A. Geoffrey and Song, Hongxing and Strasser, Nina and van de Streek, Jacco and Sugden, Isaac J. and Sun, Guangxu and Szalewicz, Krzysztof and Tan, Lu and Tang, Kehan and Tarczynski, Frank and Taylor, Christopher R. and Tkatchenko, Alexandre and Tom, Rithwik and Tou{\v{s}}, Petr and Tuckerman, Mark E. and Unzueta, Pablo A. and Utsumi, Yohei and Vogt-Maranto, Leslie and Weatherston, Jake and Wilkinson, Luke J. and Willacy, Robert D. and Wojtas, Lukasz and Woollam, Grahame R. and Yang, Yi and Yang, Zhuocen and Yonemochi, Etsuo and Yue, Xin and Zeng, Qun and Zhou, Tian and Zhou, Yunfei and Zubatyuk, Roman and Cole, Jason C.},
     journal = {Acta Cryst. B},
     volume = {80},
     number = {6},
     year = {2024},
     doi = {10.1107/S2052520624008679},
     pages = {548--574},
     publisher = {International Union of Crystallography}
   }

2023

1. 

   Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization

   Rithwik Tom, Siyu Gao, Yi Yang, Kaiji Zhao, Imanuel Bier, and 5 more authors

   Chemistry of Materials, 2023

   DOI Bib PDF

   @article{tom2023inverse,
     title = {Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization},
     author = {Tom, Rithwik and Gao, Siyu and Yang, Yi and Zhao, Kaiji and Bier, Imanuel and Buchanan, Eric A and Zaykov, Alexandr and Havlas, Zdenek and Michl, Josef and Marom, Noa},
     journal = {Chemistry of Materials},
     volume = {35},
     number = {3},
     pages = {1373--1386},
     year = {2023},
     publisher = {ACS Publications},
     doi = {10.1021/acs.chemmater.2c03444}
   }